1-[3-(2-fluorophenoxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase编号: 313593
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)CCCN1CCCCC1
• InChI: InChI=1S/C18H25FN2O2/c19-16-7-2-3-8-17(16)23-15-13-21(14-15)18(22)9-6-12-20-10-4-1-5-11-20/h2-3,7-8,15H,1,4-6,9-14H2
• InChIKey: VZLPVDBPBXBHSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• 别名: 1-{4-[3-(2-fluorophenoxy)-1-azetidinyl]-4-oxobutyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9933529
• LogD (pH = 7.4): 0.37730765
• Log P: 2.359596
• 摩尔折射率: 87.7545 cm^3
• 极化性: 34.045773 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6